[Zinc-fans] subset 29

[John J. Irwin]

Hi Ben

An updated "clean CNS permeable" subset appeared on the ZINC website
today, numbered #39.
Here is the blog entry announcing it. http://docking.org/?q=node/118

Good docking!

John
UCSF DOCK Team


Ben Keshet wrote:
> Hi,
>
> According to the ZINC subsets page, subset #29 is CNS permeable
> molecules, however I cannot find this subset in the download-able list
> of subsets.  Is it still available anywhere?  If yes, what was the
> criteria that this subset was filtered by?
>
> Another unrelated question - when I search ZINC, I can always view
> less hits per page than I indicate.  For example, I have only 94 hits
> when I ask for 500/page.  Below the table I have the following text:
>
> start 0 size 500
>
> select s.sub_id,s.smiles from substance s, protomer p, catalog_item
> ci, catalog c , zinctmp.qury q where s.sub_id = ci.sub_id_fk and
> ci.cat_id_fk = c.cat_id and c.free=1 and p.sub_id_fk = s.sub_id and
> q.qury_id = 146604 and q.sub_id = s.sub_id limit 0,500
>
>
> When I downloaded the table, I got a shorter table than what I
> expected.  For example, searching by smile: Cc1ccc(C)cc1, yielded only
> 165 molecules.   What am I missing?
>
> Thanks,
> Ben Keshet
> UMBC
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